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83823-06-7 molecular structure
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6-chloro-4H-chromene-3-carboxylic acid

ChemBase ID: 295287
Molecular Formular: C10H7ClO3
Molecular Mass: 210.61378
Monoisotopic Mass: 210.00837176
SMILES and InChIs

SMILES:
c1cc2c(cc1Cl)CC(=CO2)C(=O)O
Canonical SMILES:
OC(=O)C1=COc2c(C1)cc(Cl)cc2
InChI:
InChI=1S/C10H7ClO3/c11-8-1-2-9-6(4-8)3-7(5-14-9)10(12)13/h1-2,4-5H,3H2,(H,12,13)
InChIKey:
WSIGFQSOVVENKJ-UHFFFAOYSA-N

Cite this record

CBID:295287 http://www.chembase.cn/molecule-295287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-4H-chromene-3-carboxylic acid
IUPAC Traditional name
6-chloro-4H-chromene-3-carboxylic acid
Synonyms
6-Chloro-2H-1-benzopyran-3-carboxylic acid
6-Chloro-2H-chromene-3-carboxylic acid
6-氯-2H-色烯-3-甲酸
CAS Number
83823-06-7
EC Number
000-000-0
MDL Number
MFCD00052362
Beilstein Number
4426673
PubChem SID
180680818
PubChem CID
7566876

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
A13425 external link Add to cart Please log in.
Data Source Data ID
PubChem 7566876 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9486125  H Acceptors
H Donor LogD (pH = 5.5) 0.79223263 
LogD (pH = 7.4) -0.83668965  Log P 2.3511093 
Molar Refractivity 51.3289 cm3 Polarizability 19.832968 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
240-246°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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